(2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

C25H29NO6 — CID 6672051

IUPAC(2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2ccc3c(c2)OCO3)=C[C@@H](c2ccccc2)[C@H]1CCCO
InChIInChI=1S/C25H29NO6/c1-2-29-25-19(9-6-12-27)20(18-7-4-3-5-8-18)14-23(32-25)24(28)26-15-17-10-11-21-22(13-17)31-16-30-21/h3-5,7-8,10-11,13-14,19-20,25,27H,2,6,9,12,15-16H2,1H3,(H,26,28)/t19-,20+,25+/m1/s1
InChIKeyVCTVXUREXBOPIH-RNHFSVANSA-N
MW439.51 g/mol
LogP3.48
Rot. Bonds9

About (2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6672051) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is (2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6672051
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name(2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2ccc3c(c2)OCO3)=C[C@@H](c2ccccc2)[C@H]1CCCO
InChIInChI=1S/C25H29NO6/c1-2-29-25-19(9-6-12-27)20(18-7-4-3-5-8-18)14-23(32-25)24(28)26-15-17-10-11-21-22(13-17)31-16-30-21/h3-5,7-8,10-11,13-14,19-20,25,27H,2,6,9,12,15-16H2,1H3,(H,26,28)/t19-,20+,25+/m1/s1
InChIKeyVCTVXUREXBOPIH-RNHFSVANSA-N
XLogP3.48
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671767
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 58817252
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930923
N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 4298020
(2S,3R,4R)-N-benzyl-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23847145
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N,4-diphenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930993
(2R,3R,4S)-N-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23847036
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671605
(2R,3R,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930886
methyl 4-[(2R,3R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6668454
(2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23789697
(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670826

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6672051) is (2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCc2ccc3c(c2)OCO3)=C[C@@H](c2ccccc2)[C@H]1CCCO.
What is the InChIKey of (2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is VCTVXUREXBOPIH-RNHFSVANSA-N. The full InChI is InChI=1S/C25H29NO6/c1-2-29-25-19(9-6-12-27)20(18-7-4-3-5-8-18)14-23(32-25)24(28)26-15-17-10-11-21-22(13-17)31-16-30-21/h3-5,7-8,10-11,13-14,19-20,25,27H,2,6,9,12,15-16H2,1H3,(H,26,28)/t19-,20+,25+/m1/s1.
What are the key properties of (2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 439.51 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6672051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).